CID 135492326

Schembl16338992

Structural Information

Molecular Formula
C6H2N4O7
SMILES
C1=C(C2=NO[N+](=C2C(=C1[N+](=O)[O-])O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H2N4O7/c11-6-3(9(14)15)1-2(8(12)13)4-5(6)10(16)17-7-4/h1,11H
InChIKey
QQUHPUBORFQPNZ-UHFFFAOYSA-N
Compound name
5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

18
Patents

241.99236 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.99964 149.2
[M+Na]+ 264.98158 156.9
[M-H]- 240.98508 151.1
[M+NH4]+ 260.02618 160.8
[M+K]+ 280.95552 143.4
[M+H-H2O]+ 224.98962 155.0
[M+HCOO]- 286.99056 170.6
[M+CH3COO]- 301.00621 171.3
[M+Na-2H]- 262.96703 163.1
[M]+ 241.99181 146.3
[M]- 241.99291 146.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.